@MOLECULE DB01475 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0197 -1.1585 0.7795 O.2 1 noname -0.2487 2 C1 -2.9792 -1.5938 -0.3915 C.2 1 noname 0.1477 3 O2 -4.0991 -1.6088 -1.1452 O.3 1 noname -0.2031 4 C2 -1.7207 -2.0860 -0.9443 C.3 1 noname 0.1073 5 C3 -5.1074 -0.6306 -0.9381 C.3 1 noname 0.0536 6 C4 -0.7759 -0.9065 -0.8859 C.2 1 noname -0.0461 7 C5 -2.1305 -2.5288 -2.3401 C.2 1 noname -0.0461 8 C6 -1.3820 -3.3163 -0.0489 C.3 1 noname -0.0170 9 C7 -5.3124 0.1709 -2.2251 C.3 1 noname -0.0409 10 C8 -1.3980 0.3787 -0.7938 C.2 1 noname -0.0515 11 C9 0.6623 -1.0173 -1.0514 C.2 1 noname -0.0515 12 C10 -3.0225 -3.6430 -2.5290 C.2 1 noname -0.0515 13 C11 -1.6536 -1.8126 -3.5060 C.2 1 noname -0.0515 14 C12 -0.7966 -3.0285 1.3351 C.3 1 noname 0.0001 15 C13 -0.6085 1.5715 -0.9007 C.2 1 noname -0.0591 16 C14 1.4555 0.1652 -1.1434 C.2 1 noname -0.0591 17 C15 -3.3932 -4.0825 -3.8445 C.2 1 noname -0.0591 18 C16 -2.0258 -2.2149 -4.8194 C.2 1 noname -0.0591 19 N1 0.1609 -4.0682 1.7419 N.3 1 noname -0.2986 20 C17 0.7998 1.4390 -1.0807 C.2 1 noname -0.0613 21 C18 -2.8810 -3.3528 -4.9533 C.2 1 noname -0.0613 22 C19 0.2977 -3.8604 3.2063 C.3 1 noname 0.0219 23 C20 1.3793 -4.1918 0.8621 C.3 1 noname 0.0219 24 C21 1.7178 -4.1961 3.7488 C.3 1 noname 0.0595 25 C22 2.6579 -3.5740 1.4833 C.3 1 noname 0.0595 26 O3 2.8524 -3.8762 2.8919 O.3 1 noname -0.3786 27 H1 -6.0208 -1.1918 -0.7407 H 1 noname 0.0570 28 H2 -4.7075 0.0434 -0.1806 H 1 noname 0.0570 29 H3 -2.3363 -3.8043 0.1495 H 1 noname 0.0297 30 H4 -0.5945 -3.8537 -0.5771 H 1 noname 0.0297 31 H5 -5.4458 -0.5141 -3.0624 H 1 noname 0.0254 32 H6 -6.1977 0.7989 -2.1249 H 1 noname 0.0254 33 H7 -4.4398 0.7989 -2.4048 H 1 noname 0.0254 34 H8 -2.4751 0.4491 -0.6421 H 1 noname 0.0625 35 H9 1.1482 -1.9914 -1.1067 H 1 noname 0.0625 36 H10 -3.4248 -4.1636 -1.6599 H 1 noname 0.0625 37 H11 -0.9981 -0.9492 -3.3922 H 1 noname 0.0625 38 H12 -0.2151 -2.1104 1.2517 H 1 noname 0.0431 39 H13 -1.6180 -3.0905 2.0489 H 1 noname 0.0431 40 H14 -1.0690 2.5579 -0.8462 H 1 noname 0.0622 41 H15 2.5373 0.0971 -1.2589 H 1 noname 0.0622 42 H16 -4.0436 -4.9438 -3.9967 H 1 noname 0.0622 43 H17 -1.6679 -1.6700 -5.6931 H 1 noname 0.0622 44 H18 1.3977 2.3457 -1.1738 H 1 noname 0.0622 45 H19 -3.1576 -3.6818 -5.9550 H 1 noname 0.0622 46 H20 0.1479 -2.7910 3.3552 H 1 noname 0.0454 47 H21 -0.3897 -4.5752 3.6586 H 1 noname 0.0454 48 H22 1.5653 -5.2623 0.7751 H 1 noname 0.0454 49 H23 1.1540 -3.6037 -0.0276 H 1 noname 0.0454 50 H24 1.8702 -3.5658 4.6250 H 1 noname 0.0579 51 H25 1.7634 -5.2810 3.8433 H 1 noname 0.0579 52 H26 3.5088 -4.0395 0.9859 H 1 noname 0.0579 53 H27 2.5341 -2.4915 1.4526 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 10 15 1 15 11 16 2 16 12 17 1 17 13 18 2 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 2 22 18 21 1 23 19 22 1 24 19 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 26 1 29 5 27 1 30 5 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1